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CHEBI:178103 - 5β-pregnane 3α,20α-diol 3-O-(3-sulfo-β-D-glucuronide)(2−)

ChEBI IDCHEBI:178103
ChEBI Name5β-pregnane 3α,20α-diol 3-O-(3-sulfo-β-D-glucuronide)(2−)
Stars
ASCII Name5beta-pregnane 3alpha,20alpha-diol 3-O-(3-sulfo-beta-D-glucuronide)(2-)
DefinitionA steroid glucuronide anion that is the conjugate base of 5β-pregnane 3α,20α-diol 3-O-(3-sulfo-β-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3.
Submitternhn
DownloadsMolfile
FormulaC27H42O11S
Net Charge-2
Average Mass574.689
Monoisotopic Mass574.24588
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)O)[C@@]1(C)CC[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O)C2
InChIInChI=1S/C27H44O11S/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)36-25-21(30)22(38-39(33,34)35)20(29)23(37-25)24(31)32/h13-23,25,28-30H,4-12H2,1-3H3,(H,31,32)(H,33,34,35)/p-2/t13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,25+,26-,27+/m0/s1
InChIKeyDZRVFQXQIDBRQP-GYDHMEJXSA-L
ChEBI Ontology
Outgoing Relation(s)
5β-pregnane 3α,20α-diol 3-O-(3-sulfo-β-D-glucuronide)(2−) (CHEBI:178103) is a steroid glucosiduronic acid anion (CHEBI:136637)
UniProt Name  Source
3α,20α-dihydroxy-5β-pregnane 3-O-(3-sulfo-β-D-glucuronate)UniProt
Citations